[8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate

C34H35ClF3NO5 — CID 7905428

About [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate

[8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate (PubChem CID 7905428) has the molecular formula C34H35ClF3NO5 and a molecular weight of 630.10 g/mol. Its IUPAC name is [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate
• PubChem CID: 7905428
• Molecular Formula: C34H35ClF3NO5
• Molecular Weight: 630.10 g/mol
• Exact Mass: 629.22
• IUPAC Name: [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate
• SMILES: Cc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CC(C)C)CC(C)C)c(OC(=O)c4ccc(Cl)cc4)ccc3c2=O)cc1C
• InChI: InChI=1S/C34H35ClF3NO5/c1-19(2)16-39(17-20(3)4)18-27-28(43-33(41)23-8-10-24(35)11-9-23)14-13-26-29(40)31(32(34(36,37)38)44-30(26)27)42-25-12-7-21(5)22(6)15-25/h7-15,19-20H,16-18H2,1-6H3
• InChIKey: QQWCDPKRXPERRZ-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 68.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.10
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate?

The IUPAC name of [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate (CID 7905428) is [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate.

What is the SMILES notation for [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate?

The canonical SMILES for [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate is Cc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CC(C)C)CC(C)C)c(OC(=O)c4ccc(Cl)cc4)ccc3c2=O)cc1C.

What is the InChIKey of [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate?

The InChIKey is QQWCDPKRXPERRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClF3NO5/c1-19(2)16-39(17-20(3)4)18-27-28(43-33(41)23-8-10-24(35)11-9-23)14-13-26-29(40)31(32(34(36,37)38)44-30(26)27)42-25-12-7-21(5)22(6)15-25/h7-15,19-20H,16-18H2,1-6H3.

What are the key properties of [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate?

[8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate has a molecular weight of 630.10 g/mol, XLogP of 9.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate is sourced from PubChem (CID 7905428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).